N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C33H33Cl2N3O4 — CID 133261198

IUPACN-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C33H33Cl2N3O4/c34-27-16-8-17-28(35)26(27)21-38(29(20-22-10-2-1-3-11-22)31(40)36-23-12-4-5-13-23)30(39)18-9-19-37-32(41)24-14-6-7-15-25(24)33(37)42/h1-3,6-8,10-11,14-17,23,29H,4-5,9,12-13,18-21H2,(H,36,40)
InChIKeySPGLNDKCGRNAFP-UHFFFAOYSA-N
MW606.55 g/mol
LogP6.07
Rot. Bonds11

About N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 133261198) has the molecular formula C33H33Cl2N3O4 and a molecular weight of 606.55 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID133261198
Molecular FormulaC33H33Cl2N3O4
Molecular Weight606.55 g/mol
Exact Mass605.18
IUPAC NameN-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C33H33Cl2N3O4/c34-27-16-8-17-28(35)26(27)21-38(29(20-22-10-2-1-3-11-22)31(40)36-23-12-4-5-13-23)30(39)18-9-19-37-32(41)24-14-6-7-15-25(24)33(37)42/h1-3,6-8,10-11,14-17,23,29H,4-5,9,12-13,18-21H2,(H,36,40)
InChIKeySPGLNDKCGRNAFP-UHFFFAOYSA-N
XLogP6.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100542033
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 133212559
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 100661458
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100542572
2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261230
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-3-phenylpropanamide
CID 133212458
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100538862
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-3-phenylpropanamide
CID 133251592
N-benzyl-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 132616180
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100660615
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-(3-naphthalen-1-ylpropanoyl)amino]-3-phenylpropanamide
CID 100542809
(2R)-2-[3-benzylsulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100662458

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 133261198) is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is SPGLNDKCGRNAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O4/c34-27-16-8-17-28(35)26(27)21-38(29(20-22-10-2-1-3-11-22)31(40)36-23-12-4-5-13-23)30(39)18-9-19-37-32(41)24-14-6-7-15-25(24)33(37)42/h1-3,6-8,10-11,14-17,23,29H,4-5,9,12-13,18-21H2,(H,36,40).
What are the key properties of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 606.55 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 133261198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).